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Anharmonic vibrational analysis of water with traditional and explicitly correlated coupled cluster methods
- KAHN, Kalju - KIRTMAN, Bernard - NOGA, Jozef - TEN-NO, Seiichiro. Anharmonic vibrational analysis of water with traditional and explicitly correlated coupled cluster methods. In Journal of Chemical Physics, 2010, vol. 133, no. 7, p. 074106-1-074106-12. (2010 - Current Contents). ISSN 0021-9606. Available on: https://doi.org/10.1063/1.3464837
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:[1.1] YACHMENEV, Andrey - YURCHENKO, Sergei N. - RIBEYRE, Tristan - THIEL, Walter. High-level ab initio potential energy surfaces and vibrational energies of H2CS. In JOURNAL OF CHEMICAL PHYSICS, 2011, vol. 135, no. 7., Registrované v: WOS, SCOPUS
:[1.1] HAETTIG, Christof - KLOPPER, Wim - KOEHN, Andreas - TEW, David P. Explicitly Correlated Electrons in Molecules. In CHEMICAL REVIEWS. ISSN 0009-2665, 2012, vol. 112, no. 1, pp. 4., Registrované v: WOS, SCOPUS
:[1.1] HOLLMAN, David S. - SCHAEFER, Henry F. In search of the next Holy Grail of polyoxide chemistry: Explicitly correlated ab initio full quartic force fields for HOOH, HOOOH, HOOOOH, and their isotopologues. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2012, vol. 136, no. 8, pp., Registrované v: WOS, SCOPUS
:[1.1] HOLLMAN, David S. - WILKE, Jeremiah J. - SCHAEFER, Henry F. Explicitly correlated atomic orbital basis second order Moller-Plesset theory. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2013, vol. 138, no. 6, pp., Registrované v: WOS, SCOPUS
:[1.1] POLYANSKY, Oleg L. - OVSYANNIKOV, Roman I. - KYUBERIS, Aleksandra A. - LODI, Lorenzo - TENNYSON, Jonathan - ZOBOV, Nikolai F. Calculation of Rotation-Vibration Energy Levels of the Water Molecule with Near-Experimental Accuracy Based on an ab Initio Potential Energy Surface. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, 2013, vol. 117, no. 39, pp. 9633., Registrované v: WOS
:[1.1] SIMON, Aude - IFTNER, Christophe - MASCETTI, Joelle - SPIEGELMAN, Fernand. Water Clusters in an Argon Matrix: Infrared Spectra from Molecular Dynamics Simulations with a Self-Consistent Charge Density Functional-Based Tight Binding/Force-Field Potential. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, 2015, vol. 119, no. 11, pp. 2449., Registrované v: WOS
:[1.1] SCHMITZ, Gunnar - CHRISTIANSEN, Ove. Accuracy of Frequencies Obtained with the Aid of Explicitly Correlated Wave Function Based Methods. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2017, vol. 13, no. 8, pp. 3602-3613., Registrované v: WOS
:[1.1] MORGAN, W. James - MATTHEWS, Devin A. - RINGHOLM, Magnus - AGARWAL, Jay - GONG, Justin Z. - RUUD, Kenneth - ALLEN, Wesley D. - STANTON, John F. - SCHAEFER, Henry F. Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2018, vol. 14, no. 3, pp. 1333-1350., Registrované v: WOS
:[1.1] BREIDUNG, Juergen - THIEL, Walter. Equilibrium Structures of Pyrazine, s-Triazine, and s-Tetrazine. In JOURNAL OF PHYSICAL CHEMISTRY C. ISSN 1932-7447, 2019, vol. 123, no. 13, pp. 7940-7951. Dostupné na: https://doi.org/10.1021/acs.jpcc.8b07326., Registrované v: WOS
:[1.1] CHARMET, Andrea Pietropolli - BIZZOCCHI, Luca - GIULIANO, Barbara Michela - CASELLI, Paola - CRAIG, Norman C. - KRASNOSHCHEKOV, Sergey V. Disentangling the IR spectra of 2,3,3,3-tetrafluoropropene using an ab initio description of vibrational polyads by means of canonical Van Vleck perturbation theory. In JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER. ISSN 0022-4073, 2019, vol. 239, no., pp. Dostupné na: https://doi.org/10.1016/j.jqsrt.2019.106656., Registrované v: WOS
:[1.1] CHANG, X.H. - DOBROLYUBOV, E.O. - KRASNOSHCHEKOV, S.V. Fundamental studies of vibrational resonance phenomena by multivalued resummation of the divergent Rayleigh-Schrodinger perturbation theory series: deciphering polyad structures of three Hsub2/subSUP16/SUPO isotopologues. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, MAR 16 2022, vol. 24, no. 11, p. 6655-6675. Dostupné na: https://doi.org/10.1039/d1cp04279c., Registrované v: WOS
:[1.1] SPIRKO, V. Reduced Radial Curves of Diatomic Molecules. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, SEP 29 2023, vol. 19, no. 20, p. 7324-7332. Dostupné na: https://doi.org/10.1021/acs.jctc.3c00622., Registrované v: WOS
Number of the records: 1